Information card for entry 4031877

Structure parameters

• Formula: C19 H22 N2 O4
• Calculated formula: C19 H22 N2 O4
• SMILES: C1(=O)N(C(=O)[C@H]2CC3=C(C[C@H]4C(=O)N(C(=O)[C@H]4[C@H]3C[C@@H]12)C)/C=C\C)C.C1(=O)N(C(=O)[C@@H]2CC3=C(C[C@@H]4C(=O)N(C(=O)[C@@H]4[C@@H]3C[C@H]12)C)/C=C\C)C
• Title of publication: Synthesis and Diels-Alder Reactivity of Substituted [4]Dendralenes.
• Authors of publication: Saglam, Mehmet F.; Alborzi, Ali R.; Payne, Alan D.; Willis, Anthony C.; Paddon-Row, Michael N; Sherburn, Michael S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 4
• Pages of publication: 1461 - 1475
• a: 8.1469 ± 0.0002 Å
• b: 21.0989 ± 0.0006 Å
• c: 10.1495 ± 0.0003 Å
• α: 90°
• β: 91.2076 ± 0.0017°
• γ: 90°
• Cell volume: 1744.22 ± 0.08 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0889
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections: 0.1153
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9578
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No